3-ethyl 6-methyl 4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3,6-dicarboxylate

• ChemBase ID: 190063
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c1(c(C(=O)OCC)cnc2c1cc(C(=O)OC)cc2)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Nc1ccc(cc1)C(=O)OC)cc(cc2)C(=O)OC
• InChI: InChI=1S/C22H20N2O6/c1-4-30-22(27)17-12-23-18-10-7-14(21(26)29-3)11-16(18)19(17)24-15-8-5-13(6-9-15)20(25)28-2/h5-12H,4H2,1-3H3,(H,23,24)
• InChIKey: HPNBOBCHKYGOSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl 6-methyl 4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3,6-dicarboxylate
• IUPAC Traditional name: 3-ethyl 6-methyl 4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3,6-dicarboxylate

Database IDs

• PubChem SID: 164245973
• PubChem CID: 1187600

CALCULATED PROPERTIES

• Acid pKa: 14.871151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0722713
• LogD (pH = 7.4): 5.2354746
• Log P: 5.2380652
• Molar Refractivity: 109.29 cm^3
• Polarizability: 42.784443 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds